3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 500335
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)CCN(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C21H34N4O/c1-18-7-4-5-8-20(18)24-11-6-12-25(16-15-24)21(26)10-14-23(3)19-9-13-22(2)17-19/h4-5,7-8,19H,6,9-17H2,1-3H3
• InChIKey: VAUOZIREAQHIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: N,1-dimethyl-N-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0237486
• LogD (pH = 7.4): -0.44878775
• Log P: 1.8240423
• 摩尔折射率: 109.4286 cm^3
• 极化性: 41.8293 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5